1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 557470
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: N1(C(=O)CSc2ncccc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=C(N1CC[C@@H]2N[C@H](C1)CC2)CSc1ccccn1
• InChI: InChI=1S/C14H19N3OS/c18-14(10-19-13-3-1-2-7-15-13)17-8-6-11-4-5-12(9-17)16-11/h1-3,7,11-12,16H,4-6,8-10H2/t11-,12+/m1/s1
• InChIKey: MXCRCEGXZCLMPW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: (1S*,6R*)-3-[(pyridin-2-ylthio)acetyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.775455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4045053
• LogD (pH = 7.4): -2.0961432
• Log P: 0.83467
• Molar Refractivity: 77.3235 cm^3
• Polarizability: 30.341759 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -2.03
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3